3-amino-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 55524
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C1(=O)Nc2c(C1N)cc(cc2)CC.Cl
• Canonical SMILES: CCc1ccc2c(c1)C(N)C(=O)N2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-2-6-3-4-8-7(5-6)9(11)10(13)12-8;/h3-5,9H,2,11H2,1H3,(H,12,13);1H
• InChIKey: GXVLANNTHIQVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-5-ethyl-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-Amino-5-ethyl-1,3-dihydro-2H-indol-2-one hydrochloride; 3-amino-5-ethyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18071321
• PubChem SID: 162060287
• PubChem CID: 54592769

CALCULATED PROPERTIES

• Acid pKa: 12.910377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79375136
• LogD (pH = 7.4): 0.83197814
• Log P: 1.208
• Molar Refractivity: 52.2228 cm^3
• Polarizability: 19.60209 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%